Emecorrgatin A
PubChem CID: 44445500
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| Compound Synonyms | emecorrgatin A, (5S,6R)-3,3,5-trimethyl-6-((2E,4Z,6Z,8Z,10Z)-4,6,8,10-tetramethyl-11-((1S,2S,4S,5R)-1,2,4-trimethyl-3,6-dioxabicyclo(3.1.0)hexan-4-yl)undeca-2,4,6,8,10-pentaen-2-yl)oxane-2,4-dione, (5S,6R)-3,3,5-trimethyl-6-[(2E,4Z,6Z,8Z,10Z)-4,6,8,10-tetramethyl-11-[(1S,2S,4S,5R)-1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl]undeca-2,4,6,8,10-pentaen-2-yl]oxane-2,4-dione, CHEMBL400290 |
|---|---|
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | (5S,6R)-3,3,5-trimethyl-6-[(2E,4Z,6Z,8Z,10Z)-4,6,8,10-tetramethyl-11-[(1R,2S,4S,5S)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]undeca-2,4,6,8,10-pentaen-2-yl]oxane-2,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 7.5 |
| Molecular Formula | C30H42O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DIOKHKFLKUKPKK-NJZCGXBKSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.274 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.3 |
| Compound Name | Emecorrgatin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.303 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 482.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 5.0 |
| Esol | -7.180398200000002 |
| Inchi | InChI=1S/C30H42O5/c1-17(12-18(2)14-20(4)16-29(10)26-30(11,35-26)23(7)34-29)13-19(3)15-21(5)24-22(6)25(31)28(8,9)27(32)33-24/h12-16,22-24,26H,1-11H3/b17-12-,18-14-,19-13-,20-16-,21-15+/t22-,23-,24-,26+,29-,30-/m0/s1 |
| Smiles | C[C@H]1[C@@H](OC(=O)C(C1=O)(C)C)/C(=C/C(=C\C(=C/C(=C\C(=C/[C@]2([C@@H]3[C@@](O3)([C@@H](O2)C)C)C)\C)/C)\C)/C)/C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 5.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyrtomium Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Haplophyllum Tuberculatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Kyllinga Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all